When chemists design new chemical reactions, one useful piece of information involves the reaction's transition state—the point of no return from which a reaction must proceed. This information allows ...

Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...

Just like an astronomer investigates outer space, a chemist explores chemical space—a theoretical territory with all possible known (and unknown) chemical compounds. Researchers estimate chemical ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

Their new model could be used to help chemists design new reactions and catalysts to generate useful products like fuels or drugs, or to model naturally occurring chemical reactions such as those that ...

(Nanowerk News) During a chemical reaction, molecules gain energy until they reach what’s known as the transition state — a point of no return from which the reaction must proceed. This state is so ...

MIT chemists have developed a computational model that can rapidly predict the structure of the transition state of a reaction (left structure), if it is given the structure of a reactant (middle) and ...